2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one

C23H29NO2 — CID 136655204

IUPAC2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(/N=C/c2cc(C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H29NO2/c1-14-9-16(11-18(20(14)25)22(3,4)5)13-24-17-10-15(2)21(26)19(12-17)23(6,7)8/h9-13,25H,2H2,1,3-8H3/b24-13+
InChIKeyXTCQHEMJXMBHPX-ZMOGYAJESA-N
MW351.49 g/mol
LogP5.41
Rot. Bonds2

About 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one

2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 136655204) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID136655204
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C=C(/N=C/c2cc(C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C23H29NO2/c1-14-9-16(11-18(20(14)25)22(3,4)5)13-24-17-10-15(2)21(26)19(12-17)23(6,7)8/h9-13,25H,2H2,1,3-8H3/b24-13+
InChIKeyXTCQHEMJXMBHPX-ZMOGYAJESA-N
XLogP5.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one (CID 136655204) is 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one is C=C1C=C(/N=C/c2cc(C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is XTCQHEMJXMBHPX-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H29NO2/c1-14-9-16(11-18(20(14)25)22(3,4)5)13-24-17-10-15(2)21(26)19(12-17)23(6,7)8/h9-13,25H,2H2,1,3-8H3/b24-13+.
What are the key properties of 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one?
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 136655204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).